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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2436979
CHEMBL2436979
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H19N5O4

Additional synonyms for CHEMBL2436979 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(cc(OC)c1OC)c2cnc3NC(=O)N(c4ccc5[nH]ccc5c4)c3n2
Standard InChI InChI=1S/C22H19N5O4/c1-29-17-9-13(10-18(30-2)19(17)31-3)16-1 ...
Download InChI
Standard InChI Key NMMATNQHSAAIGY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2436979

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
417.4 417.1437 3.28 5 107.05 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.87 2.26 2.16 2.04 5 31 0.45

Structural Alerts

There are no structural alerts for CHEMBL2436979

Compound Cross References

ChemSpider ChemSpider:NMMATNQHSAAIGY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2436979



BindingDB 50441573
IBM Patent System A63DBE703459FB0BA698064F716B0380
PubChem 46234666
PubChem: Thomson Pharma 96095232
SureChEMBL SCHEMBL722934
ZINC ZINC000096285237

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/NMMATNQHSAAIGY-UHFFFAOYSA-N spacer
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